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Introduction to K-Means Clustering
- anonymousDan 5y agoThe more I learn about machine learning, the more it seems to me that the real key is to understand optimization algorithms (both analytical and numerical) and how/when they are likely to converge. Am I wrong? Are there good books summarizing the relationship between all the different approaches to optimization used in ML?
- cinntaile 5y agoYou're basically trying to fit data to some model and to help with that you have a cost function that you try to optimize. Any decent machine learning curriculum will have an optimization course.
- jacquesm 5y agoK-Means Clustering is one of those tools that once you understand it becomes more and more useful over time. You keep finding new ways to apply it, it's a bit like Quicksort, Bresenham or Divide and Conquer in that sense.
- csunbird 5y agoIt is also super intuitive. The logic makes sense immediately when you see it first time.
- NicoJuicy 5y agoI'd be interested to hear some of those examples actually, i know what it is. But I haven't used it in practise ( yet).
- jacquesm 5y agoJust one example from recent practice, to automatically collect a number of texts (pdfs) into a set of groups for easier subsequent processing (summarization). Without K-Means you'd have a pretty hard time figuring out for each subsequent document which group you want to add it to or whether or not you need to make a new group. With K-Means given a fairly simple 'distance' function all of the grouping is automatic. In fact, once you have K-Means coded up the distance function is the problem to solve. If you can't meaningfully define a distance then you probably won't be able to use it.
- nerdponx 5y agoThis is probably the biggest (only?) advantage of k-means in real problems: it's easy to put new data points into existing clusters. You can do this with mean-shift clustering as well. It's not obvious how to do this with HDBSCAN or hierarchical clustering. Maybe you'd have to draw some kind of boundary around each cluster after fixing the parameters.
- anonymousDan 5y agoYou mean to update the clusters incrementally as new data arrives?
- NicoJuicy 5y agoDo you have an example of the groups ( = output) and what you are using as variables for input ? Eg. Wouldn't KNN be easier if you want to classify new groups later on? I'm probably missing something, but defining the groups upfront seems more labor intensive ( note: novice in this area )
- dilyevsky 5y agoNot tp but I’ve tried using k-means for similar task and and LDA and found LDA to be better. Particularly if your documents have mixture of topics
- jacquesm 5y agoWell, you don't so much define the groups up front as that you define the number of groups up front, the distance function is what will eventually result in the mapping of inputs to groups if you use the groups (for instance: sample texts in those groups) as a part of the scoring system.
- flashfaffe2 5y agoDepending on the task but using K- means implies you have have idea of the clusters you might have ( unsupervised learning). KNN assumes the groups already exist.
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- Helmut10001 5y agoWorking in spatial data science, I rarely find applications where k-means is the best tool. The problem is that it is difficult to know how many clusters you can expect on maps. Is it 5; 500; or 10,000? Here HDBSCAN [1] shines because it will cluster _and_ select the most suitable number of clusters, to cut the single linkage cluster tree. [1]: https://github.com/scikit-learn-contrib/hdbscan https://github.com/scikit-learn-contrib/hdbscan
- jacquesm 5y agoYes that is a good point, if you don't have a good idea on how many subdivisions you want then K-Means won't help you and hdbscan is better. I always liken the latter to 'automatic feature detection'.
- falkenb0t 5y agoI found myself having to do some clustering a few months back and learned about mean-shift clustering [1]. I found it to be a nice clustering algorithm for when you don't know quantity of clusters ahead of time. That said, its worth noting that there are algorithms out there for determining optimal number of clusters for k-means (though personally I found them to be costly and subject to overfitting) like using the silhouette coefficient or elbow method [2]. [1]: https://www.geeksforgeeks.org/ml-mean-shift-clustering/ https://www.geeksforgeeks.org/ml-mean-shift-clustering/ [2]: https://towardsdatascience.com/k-means-clustering-how-it-works-finding-the-optimum-number-of-clusters-in-the-data-13d18739255c https://towardsdatascience.com/k-means-clustering-how-it-wor...
- nerdponx 5y agoNote also that specifically for one-dimensional data, there is a globally optimal solution to the k-means clustering problem. There is an R package that implements it using a C++ core implementation [1], and also a Python wrapper [2]. This implementation is also surprisingly fast, so you can use it to brute-force check many different numbers of clusters and check using silhouette distance. The advantage over traditional k-means is that you don't need to check multiple initializations for any given number of clusters, because the algorithm is deterministic and guaranteed to find the global optimum. [1]: https://cran.r-project.org/package=Ckmeans.1d.dp https://cran.r-project.org/package=Ckmeans.1d.dp [2]: https://github.com/djdt/ckwrap https://github.com/djdt/ckwrap
- time_to_smile 5y agoMy experience has been the opposite, K-Means clustering is generally pretty useless in the real world with real data. In general clustering algorithms tend not to be very useful because they are ultimately just very poorly defined latent variable models. Most people starting out with clustering don't even understand that they're making the assumption that K latent variables are responsible for generating the observed data. K-means in particular has loads of problems for practical applications: the final location of the means is heavily dependent on the initial locations, the final location can also be heavily dependent on the particular dataset used (try bootstrap resampling to get variance of your means), assumes the data rests on a Euclidean surface, making geometric assumptions about high dimensional spaces is almost always a bad a bad idea (things being close by in Euclidean terms in high dimensional spaces often misses things that are nearly identical except on feature that is quite different). With over a decade of modeling experience and building data science products I have never seen a product ship that relies on k-means and never seen analysis that isn't coming form someone junior in the field that relies on it. K-means is a great demo the expectation maximization algorithm, which is a useful tool to understand, but generally I would avoid k-means, and clustering in general unless you have an explicit understanding of why you are doing it. Even then, there is probably a more stable and appropriate latent variable model you could use.
- nerdponx 5y ago> With over a decade of modeling experience and building data science products I have never seen a product ship that relies on k-means and never seen analysis that isn't coming form someone junior in the field that relies on it. I used it exactly once, and it worked quite well :) But that was because I was clustering 1-dimensional data, which has a globally-optimal solution and there was a fast implementation for it available (see my post https://news.ycombinator.com/item?id=30675594 https://news.ycombinator.com/item?id=30675594). So it was okay in that instance to brute-force check a lot of different cluster numbers and then post-process the results with some heuristics.
- orange3xchicken 5y agoI think K is usually interpreted as the # of gaussians from which the data has been assumed to be sampled. Not immediately related to # of latent variables unless you invoke kernel kmeans or something like laplacian eigenmaps/diffusion maps.
- mistrial9 5y agotimes are changing online -- I definitely recall a two volume, hard bound, >$100USD edition of "Clustering Methods" in the university book store and did not buy it. I was being mocked by my non-native English colleague with a Masters in Computer Science from great (non-English) university, about the ability to even read that work. Now, I look at the Scikit-learn docs mainly. Good work pinecone dot IO.
- monkeybutton 5y agoI think its now turned in to somewhat of a competition. If you want your algorithm/package adopted, you have to make it open source and provide good documentation like this: https://lifelines.readthedocs.io/en/latest/Survival%20Analysis%20intro.html https://lifelines.readthedocs.io/en/latest/Survival%20Analys... https://hdbscan.readthedocs.io/en/latest/how_hdbscan_works.html https://hdbscan.readthedocs.io/en/latest/how_hdbscan_works.h...
- danuker 5y agoProps to Lifelines. It arranged my thoughts on how to handle survival data, by requiring the data in a clear format.
- globular-toast 5y agoOne thing not mentioned with k-means is it requires your data to be in Euclidean space. You can't just come up with a distance function and do clustering with it. That's one reason the other techniques often make sense. In fact, those techniques often don't care what the data actually is, they only need the distances, and even then they don't need all of them. Still, k-means is enormously practical despite its shortcomings.
- CardenB 5y agoWhat prevents you from using a different distance than Euclidean distance?
- danuker 5y agoSuppose you use prices and square meters, to cluster apartments. Suppose you also use a simple metric, like: distance <- sqrt(d_price*2 + d_area*2) Without normalizing the units somehow, so that they have a meaningfully similar numeric expression, you are essentially only clustering by price, which is in the tens- or hundreds-of-thousands. You use very little information about the area, because that is in the hundreds, at most thousands.
- jacquesm 5y agoThat is not a proper distance function.
- danuker 5y agoWhat do you mean? Is it not the Euclidean distance? https://en.wikipedia.org/wiki/Euclidean_distance https://en.wikipedia.org/wiki/Euclidean_distance
- nerdponx 5y agoThis has nothing to do with using non-Euclidean distance, though. This is a separate issue related to having features on different scales.
- jdeaton 5y agoAfter having implemented k-means ~5 times in undergraduate classes, it was interesting to learn that k-means is just a special case of expectation maximization.
- petters 5y ago...which in turn is just a special case of block coordinate descent. One set of variables is fixed, while another set is optimized and vice versa.
- tus666 5y agoWhy not just do a proper course in data science?
- nerdponx 5y agoWhy read articles about computer science when you could take a proper course in computer science?
- tus666 5y agoBecause it is far more generic and likely to be actually useful. Could you imagine someone doing K-means outside of a specific data science application?
- magicalhippo 5y ago> Could you imagine someone doing K-means outside of a specific data science application? I implemented k-means clustering to reduce noise in a path tracer. I've never done a data science course or anything like that.
- lichtenberger 5y agoThat was one of the first algorithms I learned at the university, thanks for posting :-)
- sideproject 5y agoSimplicity wins in many cases and it is with K-Means clustering. There are so many clustering algorithms, far superior to K-Means, but its simplicity and easy-to-apply approach to most of the datasets available allow pretty much anyone with programming skills to understand and implement quickly to get results and gives you that feeling of "oh, hey, that's my first data science thingy". Simplicity is very powerful.
- eternityforest 5y agoI suppose in an academic setting where the goal is understanding that makes sense, but all the other algorithms are just as easy and in fact probably have the same API, if you aren't DIYing it.
- oofbey 5y agoK-means has a lot going for it, but it's not very good at recovering "natural" clusters. Like if you have a dataset that you know actually is grouped in a certain way, k-means very often will not discover those clusters. Other more complex clustering algorithms will do a more reliable job. If you have to implement clustering yourself for some reason, k-means' simplicity is great. But how often do you need to write your own algorithm these days?
- twelvechairs 5y agoYes. The visual comparison at [0] gives a good quick overview of clustering algorithms in speed and results. DBSCAN is one with an excellent combination of speed and finding clusters that are human-sensible [0] https://scikit-learn.org/stable/auto_examples/cluster/plot_cluster_comparison.html https://scikit-learn.org/stable/auto_examples/cluster/plot_c...
- hoseja 5y agoYou can still see it failing in that varying-density case.
- notafraudster 5y agoOne thing that's nice about k-means is that it can quite literally be grasped intuitively by, say, a 10 year old. k-nearest neighbors is similarly graspable. I think these are wonderful techniques to introduce kids to data science without having to get into the math. Obviously you're going to have to abstract away high-dimensionality and a lot of the underlying math of "how" -- but that's ok! I'm not sure I've found either to be massively useful on real-world data, but that's OK too!
- Breza 5y agoAgreed on both fronts. I like both algorithms as teaching tools. When I'm using clustering in a project, I reach for something else.
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- Bostonian 5y agoMixtures of multivariate normals can be regarded as a method of fuzzy clustering, where each point has a probability of coming from each of the component Gaussians. The EM (expectation maximization) algorithm can be used to fit mixture models.
- jononor 5y agoYeah, a Gaussian Mixture Model (GMM) is a very useful method which is closely related to k-means. It allows for other shapes than just spheres which tends to be very useful in practice. In addition to the probabilistic cluster membership (as you mention). Not only is the same EM algorithm used to find GMM parameters, but initial cluster assignment is usually done with k-means (typically a variation dubbed k-means++)
- amelius 5y agoHow do you benchmark a clustering algorithm?
- teruakohatu 5y agoYou could benchmark an implementation by speed. If you have known clusters, for example generating data from three distributions or real world data like the Iris dataset, you can measure how well the clustering works. There are also a variety of metrics that give insight into performance, or at least performance when compared to other algorithms. But if you are asking how do we know this is a "real" cluster, then we can't. We can only say for sure that for a dataset with n observations, there is n possible clusters.
- almog 5y agoI'm by no mean (sorry) a data scientist and this reads really well. This season of the Data Skeptic podcast is all about k-means and it's excellent as always: https://dataskeptic.com/episodes/k-means https://dataskeptic.com/episodes/k-means
- dirkc 5y agoI have fond memories of the algorithm. Two practical things I've used it for are 1. fitting flat surfaces to a point cloud 2. assigning people to study groups based on music tastes (they picked a few artists they liked I used to echonest API for calculating distances) It's been too long since I've had an excuse to use it...